FMO DATABASE

FMODB ID: KGL13

Calculation Name: 3CA7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CA7

Chain ID: A

ChEMBL ID:

UniProt ID: Q01083

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	47
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-243671.629267
FMO2-HF: Nuclear repulsion	221893.422512
FMO2-HF: Total energy	-21778.206755
FMO2-MP2: Total energy	-21836.160677

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:48:THR)

Summations of interaction energy for fragment #1(A:48:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.824	1.44	0.196	-1.614	-1.845	-0.003

Interaction energy analysis for fragmet #1(A:48:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	50	PRO	0	0.012	0.012	2.935	-2.515	0.749	0.196	-1.614	-1.845	-0.003
4	A	51	THR	0	0.014	0.003	4.914	0.228	0.228	0.000	0.000	0.000	0.000
5	A	52	TYR	0	-0.042	-0.022	7.235	0.245	0.245	0.000	0.000	0.000	0.000
6	A	53	LYS	1	0.994	0.996	11.025	0.411	0.411	0.000	0.000	0.000	0.000
7	A	54	CYS	0	-0.032	-0.008	14.184	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	55	PRO	0	0.022	0.009	16.037	0.035	0.035	0.000	0.000	0.000	0.000
9	A	56	GLU	-1	-0.871	-0.943	19.496	-0.236	-0.236	0.000	0.000	0.000	0.000
10	A	57	THR	0	-0.021	-0.004	22.297	0.015	0.015	0.000	0.000	0.000	0.000
11	A	58	PHE	0	-0.034	-0.029	18.349	0.015	0.015	0.000	0.000	0.000	0.000
12	A	59	ASP	-1	-0.913	-0.969	17.867	-0.281	-0.281	0.000	0.000	0.000	0.000
13	A	60	ALA	0	-0.030	0.014	19.722	0.029	0.029	0.000	0.000	0.000	0.000
14	A	61	TRP	0	-0.006	-0.020	23.066	0.018	0.018	0.000	0.000	0.000	0.000
15	A	62	TYR	0	-0.045	-0.014	16.925	0.014	0.014	0.000	0.000	0.000	0.000
16	A	63	CYS	0	-0.027	0.018	13.259	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	64	LEU	0	0.018	0.002	19.716	0.002	0.002	0.000	0.000	0.000	0.000
18	A	65	ASN	0	-0.076	-0.052	21.158	0.009	0.009	0.000	0.000	0.000	0.000
19	A	66	ASP	-1	-0.921	-0.957	21.690	0.028	0.028	0.000	0.000	0.000	0.000
20	A	67	ALA	0	-0.049	-0.009	17.060	0.010	0.010	0.000	0.000	0.000	0.000
21	A	68	HIS	0	0.018	0.016	14.265	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	70	PHE	0	-0.011	-0.011	7.700	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	71	ALA	0	0.016	-0.008	11.229	0.034	0.034	0.000	0.000	0.000	0.000
24	A	72	VAL	0	0.035	0.028	6.485	-0.271	-0.271	0.000	0.000	0.000	0.000
25	A	73	LYS	1	0.936	0.971	9.234	1.373	1.373	0.000	0.000	0.000	0.000
26	A	74	ILE	0	0.001	-0.004	8.744	-0.436	-0.436	0.000	0.000	0.000	0.000
27	A	75	ALA	0	-0.015	-0.011	10.939	0.217	0.217	0.000	0.000	0.000	0.000
28	A	76	ASP	-1	-0.894	-0.955	13.122	-0.800	-0.800	0.000	0.000	0.000	0.000
29	A	77	LEU	0	-0.035	-0.015	14.462	0.101	0.101	0.000	0.000	0.000	0.000
30	A	78	PRO	0	-0.061	-0.027	13.622	-0.157	-0.157	0.000	0.000	0.000	0.000
31	A	79	VAL	0	0.014	0.014	11.847	0.123	0.123	0.000	0.000	0.000	0.000
32	A	80	TYR	0	-0.008	-0.023	12.074	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	81	SER	0	-0.019	-0.005	11.136	0.068	0.068	0.000	0.000	0.000	0.000
34	A	83	GLU	-1	-0.935	-0.963	9.860	0.107	0.107	0.000	0.000	0.000	0.000
35	A	84	CYS	0	-0.054	-0.012	13.276	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	85	ALA	0	0.078	0.050	15.937	0.044	0.044	0.000	0.000	0.000	0.000
37	A	86	ILE	0	0.012	-0.022	18.072	0.012	0.012	0.000	0.000	0.000	0.000
38	A	87	GLY	0	-0.008	0.005	19.577	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	88	PHE	0	-0.028	-0.010	20.201	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	89	MET	0	0.058	0.036	17.911	0.016	0.016	0.000	0.000	0.000	0.000
41	A	90	GLY	0	0.007	-0.004	18.234	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	91	GLN	0	-0.006	0.000	17.486	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	92	ARG	1	0.854	0.897	17.685	0.080	0.080	0.000	0.000	0.000	0.000
44	A	94	GLU	-1	-0.810	-0.913	19.870	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	95	TYR	0	-0.050	-0.017	22.636	0.003	0.003	0.000	0.000	0.000	0.000
46	A	96	LYS	1	0.924	0.965	23.067	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.973	-0.984	20.317	0.249	0.249	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:THR)